9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione

C24H23ClN2O4 — CID 3061196

IUPAC9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione
SMILESCc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(c2ccccc2Cl)CC1)C3=O
InChIInChI=1S/C24H23ClN2O4/c1-15-12-21(28)31-24-17(15)6-7-20-22(24)23(29)16(14-30-20)13-26-8-10-27(11-9-26)19-5-3-2-4-18(19)25/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyQTALGXZBSGBJOX-UHFFFAOYSA-N
MW438.91 g/mol
LogP3.77
Rot. Bonds3

About 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione

9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione (PubChem CID 3061196) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione.

Molecular Properties

Compound Name9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione
PubChem CID3061196
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione
SMILESCc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(c2ccccc2Cl)CC1)C3=O
InChIInChI=1S/C24H23ClN2O4/c1-15-12-21(28)31-24-17(15)6-7-20-22(24)23(29)16(14-30-20)13-26-8-10-27(11-9-26)19-5-3-2-4-18(19)25/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyQTALGXZBSGBJOX-UHFFFAOYSA-N
XLogP3.77
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione?
The IUPAC name of 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione (CID 3061196) is 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione.
What is the SMILES notation for 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione?
The canonical SMILES for 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione is Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(c2ccccc2Cl)CC1)C3=O.
What is the InChIKey of 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione?
The InChIKey is QTALGXZBSGBJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-15-12-21(28)31-24-17(15)6-7-20-22(24)23(29)16(14-30-20)13-26-8-10-27(11-9-26)19-5-3-2-4-18(19)25/h2-7,12,16H,8-11,13-14H2,1H3.
What are the key properties of 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione?
9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione has a molecular weight of 438.91 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione is sourced from PubChem (CID 3061196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).